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Pr6Nd2Tm5

Alexandria ALEX

Alex-ID: agm005663172 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Pr6Nd2Tm5
Alex-ID
agm005663172
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
892.37
ų
Cell a
3.6566
Å
Cell b
11.8632
Å
Cell c
20.5715
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Nd2Tm5
Pr
12.00 · 46.2%
Nd
4.00 · 15.4%
Tm
10.00 · 38.5%

Energy & Stability

Energy above hull
0.1097
eV/atom
Formation energy
0.1078
eV/atom
Corrected total energy
-118.4092
eV
Raw total energy
-118.4092
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
31.2883
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C6_66_spg55

Decomposition

Pr(NdTm3)2 NdTm2 Pr

Computed at

2023-06-20 13:44:34.870998

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005663172).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005663172
data_agm005663172
_cell_length_a     3.65659
_cell_length_b     11.86321
_cell_length_c     20.57153
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       892.37163
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pr1 Pr 0.00000 0.08134 0.36543 1.00000
  Pr2 Pr 0.00000 0.91866 0.63457 1.00000
  Pr3 Pr 0.00000 0.58134 0.13457 1.00000
  Pr4 Pr 0.00000 0.41866 0.86543 1.00000
  Pr5 Pr 0.50000 0.32327 0.12676 1.00000
  Pr6 Pr 0.50000 0.67673 0.87324 1.00000
  Pr7 Pr 0.50000 0.82327 0.37324 1.00000
  Pr8 Pr 0.50000 0.17673 0.62676 1.00000
  Pr9 Pr 0.00000 0.55719 0.42192 1.00000
  Pr10 Pr 0.00000 0.44281 0.57808 1.00000
  Pr11 Pr 0.00000 0.05719 0.07808 1.00000
  Pr12 Pr 0.00000 0.94281 0.92192 1.00000
  Nd1 Nd 0.00000 0.33545 0.28535 1.00000
  Nd2 Nd 0.00000 0.66455 0.71465 1.00000
  Nd3 Nd 0.00000 0.83545 0.21465 1.00000
  Nd4 Nd 0.00000 0.16455 0.78535 1.00000
  Tm1 Tm 0.50000 0.29985 0.44449 1.00000
  Tm2 Tm 0.50000 0.70015 0.55551 1.00000
  Tm3 Tm 0.50000 0.79985 0.05551 1.00000
  Tm4 Tm 0.50000 0.20015 0.94449 1.00000
  Tm5 Tm 0.50000 0.59573 0.27656 1.00000
  Tm6 Tm 0.50000 0.40427 0.72344 1.00000
  Tm7 Tm 0.50000 0.09573 0.22344 1.00000
  Tm8 Tm 0.50000 0.90427 0.77656 1.00000
  Tm9 Tm 0.50000 0.50000 0.00000 1.00000
  Tm10 Tm 0.50000 0.00000 0.50000 1.00000
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